Methyl Anisate 4-甲氧基苯甲酸甲酯

CAS 121-98-2 MFCD00008437

化学结构图

121-98-2
SMILES: COC(=O)c1ccc(OC)cc1

化学属性

Mol. FormulaC9H10O3
Mol. Weight166.17
Boiling Point244-245°C at 760 mmHg
Melting Point48-52°C
Flash Point112°C
TSCAYes
Density1.098
Appearance 4-甲氧基苯甲酸甲酯(121-98-2)为白色结晶，溶于乙醇、乙醚、不溶于水，熔点48°C 沸点256°C
Solubility可溶于醇，醚；不溶于水。

别名和识别编码

Chemical NameMethyl Anisate
CAS Number121-98-2
Alfabeta NameMETHYLMETHOXYBENZOATE 4-
MDL NumberMFCD00008437
Synonym Methyl anisate {LY} Methyl anisate {} {LY} Methyl anisate {} {} {LY} Methyl anisate {} {} {} {LY} Methyl anisate {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl anisate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {
PubChem Substance ID87562609
Beilstein Registry Number2208571
EC Number204-513-2
Reaxys-RN2208571
Chemical Name Translation4-甲氧基苯甲酸甲酯
Wiswesser Line Notation1OVR DO1
LabNetwork Molecule IDLN00173703
InChIInChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
Canonical SMILESO=C(OC)C1=CC=C(OC)C=C1
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分类

  • {Chemicalbook} 食品添加剂: 食用香料（增香剂）: 天然等同香料和人造香
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; ester; ether; 1fragment
  • {SNA} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, I-N, Kosher Certified Products, L-M, M-N
  • {SNA} Building Blocks, C8 to C9, Carbonyl Compounds, Chemical Synthesis,

相关文献及参考

  • Beilstein: 10,IV,360
  • Short: II/27B
  • Short: III/35D2

安全信息

Warnings IRRITANT
WGK Germany2
RTECSBZ4925000
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Safety Statements
Signal word Warning
GHS Symbol
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Precautionary statements
Hazard Codes Xi 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 14,481,1976

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 14,481,1976

Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {

其他信息

  • 刺激数据:皮肤-兔子 500 毫克/24小时 轻度
  • FEMA:2679
  • 毒性分级:低毒
  • Sigma Aldrich:121-98-2(sigmaaldrich)
  • MOL 文件:121-98-2.mol
  • 图谱信息:4-甲氧基苯甲酸甲酯(121-98-2)红外图谱(IR2) 4-甲氧基苯甲酸甲酯(121-98-2)红外图谱(IR1) 4-甲氧基苯甲酸甲酯(121-98-2)核磁图( 13 CNMR) 4-甲氧基苯甲酸甲酯(121-98-2)质谱(MS)
  • 灭火剂:干粉,泡沫,沙土,二氧化碳, 雾状水
  • 用途二:用于医药中间体，有机合成。
  • Alfa Aesar:4-甲氧基苯甲酸甲酯,98+% Methyl 4-methoxybenzoate, 98+%(121-98-2)
  • MSDS 信息:Methyl anisate(121-98-2).msds
  • 类别:易燃液体
  • 使用限量:FEMA(mg/kg)：饮判2.7；冷饮3.0；糖果8.0；焙烤制品6.2。 适量为限(FDA，§172．515，2001)。
  • 食品添加剂最大允许使用量最大允许残留量标准:添加剂中文名称 允许使用该种添加剂的食品中文名称 添加剂功能 最大允许使用量（g/kg） 最大允许残留量（g/kg） 大茴香酸甲酯 食品 食品用香料 用于配制香精的各香料成分不得超过在GB 2760中的最大允许使用量和最大允许残留量
  • 毒性:GRAS(FEMA)。
  • 储运特性:库房通风低温干燥
  • 急性毒性:口服-大鼠 LD50: >; 5000 毫克/公斤; 皮肤-兔子 LD50: >;5000 毫克/公斤
  • 可燃性危险特性:可燃; 燃烧产生有刺激烟雾
  • TCI Shanghai:4-甲氧基苯甲酸甲酯 Methyl p-Anisate,>;99.0%(GC)(121-98-2)
  • 参考质量标准:FAO/WHO，2001 含量(GT-10-4) ≥97% 酸值(OT-4) ≤1.0 熔点 48℃
  • 用途一:用于医药中间体，也用于有机合成
  • Methyl p-anisate is a volatile compound released from Mycobacterium tuberculosis and is detected in the breath of tuberculosis patients. It is a potential biomarker for mycobacteria.
  • 4-甲氧基苯甲酸甲酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 A1125 对茴香酸甲酯 Methyl p-Anisate 500G 2420元 2014/06/02 A1125 对茴香酸甲酯 Methyl p-Anisate 25G 279元 2010/05/25 A12598 4-甲氧基苯甲酸甲酯, 98+% Methyl 4-methoxybenzoate, 98+% 25g 284元
  • 可溶于醇，醚；不溶于水。

系列性分类

  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Alphabetical Listings - Flavors and Fragrances
  4. M-N - Alphabetical Listings
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Esters - Carbonyl Compounds
  6. C8 to C9 - Esters
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)